Quantum Chemistry
3,656 papers from PubMed
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 2677-2688 of 3,656
Elucidation of near-resonance vibronic coherence lifetimes by nonadiabatic electronic-vibrational state character mixing.
Yeh SH, Hoehn RD, Allodi MA, Engel GS, Kais S
2019
PubMed
Proceedings of the National Academy of Sciences of the United States of America
Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis.
Abbat S, Jaladanki CK, Bharatam PV
2019
PubMed
Journal of molecular graphics & modelling
Extrapolation of phenolic compounds as multi-target agents against cancer and inflammation.
Kumar N, Gupta S, Chand Yadav T, Pruthi V, Kumar Varadwaj P, Goel N
2019
PubMed
Journal of biomolecular structure & dynamics
First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition.
Ilyin DV, Goddard WA 3rd, Oppenheim JJ, Cheng T
2019
PubMed
Proceedings of the National Academy of Sciences of the United States of America
How does the NMR thermometer work? Application of combined quantum molecular dynamics and GIPAW calculations into the study of lead nitrate.
Szeleszczuk Ł, Pisklak DM, Zielińska-Pisklak M
2019
PubMed
Journal of computational chemistry
Investigating detailed mechanism of hydrogen molecules adsorbing on single-wall carbon nanotubes using fitted force field parameters containing carbon-carbon interactions.
Kong CP, Gao X, Jia R, Zhang HX
2019
PubMed
Journal of computational chemistry
Investigation of intermolecular interactions and stability of verubecestat in the active site of BACE1: Development of first model from QM/MM-based charge density and MD analysis.
Saravanan K, Sivanandam M, Hunday G, Mathiyalagan L, Kumaradhas P
2019
PubMed
Journal of biomolecular structure & dynamics
Isothiirane: A Molecular Structure Dilemma Resolved.
Maley SM, Mawhinney RC
2019
PubMed
Journal of computational chemistry
Mechanistic studies on the dibenzofuran and dibenzo‑p‑dioxin formation reactions from anthracene.
Zhang R, Zhuang T, Zhang Q, Wang W
2019
PubMed
The Science of the total environment
Molecular and Device Design Strategies for Ideal Performance White Organic Light-Emitting Diodes.
Wang Z, Su SJ
2019
PubMed
Chemical record (New York, N.Y.)
Molecular binding response of naringin and naringenin to H46R mutant SOD1 protein in combating protein aggregation using density functional theory and discrete molecular dynamics.
Srinivasan E, Rajasekaran R
2019
PubMed
Progress in biophysics and molecular biology
Molecular Design Tactics for Highly Efficient Thermally Activated Delayed Fluorescence Emitters for Organic Light Emitting Diodes.
Konidena RK, Lee JY
2019
PubMed
Chemical record (New York, N.Y.)